CID 511116

Chembl422106

Structural Information

Molecular Formula
C30H35N5O4S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(C)C)N(C1=O)C5=NC6=C(C=CC=C6S5)OC
InChI
InChI=1S/C30H35N5O4S/c1-17(2)19-10-12-20(13-11-19)31-29(38)33-15-6-7-22(33)28(37)34-16-14-21-26(34)18(3)27(36)35(21)30-32-25-23(39-4)8-5-9-24(25)40-30/h5,8-13,17-18,21-22,26H,6-7,14-16H2,1-4H3,(H,31,38)/t18-,21-,22-,26+/m0/s1
InChIKey
IDBBLGFAAHSLSB-HPSBNLBRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

561.24097 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.24825 233.9
[M+Na]+ 584.23019 239.1
[M-H]- 560.23369 246.0
[M+NH4]+ 579.27479 242.7
[M+K]+ 600.20413 235.8
[M+H-H2O]+ 544.23823 228.4
[M+HCOO]- 606.23917 242.6
[M+CH3COO]- 620.25482 240.3
[M+Na-2H]- 582.21564 220.5
[M]+ 561.24042 238.7
[M]- 561.24152 238.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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